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	hartrees
Energy at 0K	-155.903909
Energy at 298.15K
HF Energy	-155.903909
Nuclear repulsion energy	107.980900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3278	3278	0.31	124.85	0.29	0.45
2	A'	3126	3126	16.48	84.76	0.72	0.83
3	A'	3028	3028	20.49	323.42	0.01	0.02
4	A'	3027	3027	95.57	118.27	0.23	0.37
5	A'	1871	1871	15.27	80.69	0.11	0.20
6	A'	1505	1505	5.00	9.96	0.32	0.48
7	A'	1454	1454	10.75	11.42	0.49	0.66
8	A'	1377	1377	0.19	7.88	0.50	0.67
9	A'	1198	1198	2.13	8.60	0.43	0.61
10	A'	1081	1081	10.80	7.21	0.15	0.26
11	A'	1056	1056	23.59	0.81	0.57	0.73
12	A'	982	982	9.32	7.12	0.17	0.29
13	A'	933	933	13.51	3.96	0.52	0.68
14	A'	685	685	1.01	14.98	0.56	0.72
15	A'	321	321	1.94	1.85	0.75	0.86
16	A"	3096	3096	0.50	87.77	0.75	0.86
17	A"	3094	3094	65.82	123.24	0.75	0.86
18	A"	1449	1449	8.71	5.67	0.75	0.86
19	A"	1103	1103	1.19	0.54	0.75	0.86
20	A"	1033	1033	0.10	2.02	0.75	0.86
21	A"	973	973	2.46	0.86	0.75	0.86
22	A"	695	695	34.03	1.47	0.75	0.86
23	A"	289	289	13.53	0.23	0.75	0.86
24	A"	165	165	0.44	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.060	-1.329	0.000
C3	1.151	-0.427	0.000
C4	-0.823	1.403	0.000
H5	-0.343	-1.863	0.918
H6	-0.343	-1.863	-0.918
H7	2.234	-0.389	0.000
H8	-0.200	2.307	0.000
H9	-1.478	1.424	-0.883
H10	-1.478	1.424	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5102	1.3011	1.4743	2.2654	2.2654	2.3048	2.1362	2.1241	2.1241
C2	1.5102		1.5103	2.8368	1.0986	1.0986	2.4789	3.6386	3.2201	3.2201
C3	1.3011	1.5103		2.6917	2.2663	2.2663	1.0832	3.0492	3.3341	3.3341
C4	1.4743	2.8368	2.6917		3.4261	3.4261	3.5430	1.0974	1.0999	1.0999
H5	2.2654	1.0986	2.2663	3.4261		1.8355	3.1070	4.2716	3.9158	3.4771
H6	2.2654	1.0986	2.2663	3.4261	1.8355		3.1070	4.2716	3.4771	3.9158
H7	2.3048	2.4789	1.0832	3.5430	3.1070	3.1070		3.6316	4.2238	4.2238
H8	2.1362	3.6386	3.0492	1.0974	4.2716	4.2716	3.6316		1.7867	1.7867
H9	2.1241	3.2201	3.3341	1.0999	3.9158	3.4771	4.2238	1.7867		1.7670
H10	2.1241	3.2201	3.3341	1.0999	3.4771	3.9158	4.2238	1.7867	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.031	H1	C2	C6	119.703
C2	C3	C6	24.881	C2	C3	C10	72.505
C2	C6	C3	35.337	C2	C6	H4	49.413
C2	C6	H5	33.347	C3	C2	C6	119.782
C3	C6	H4	51.678	C3	C6	H5	66.112
C3	C10	H7	9.445	C3	C10	H8	65.130
C3	C10	H9	74.634	H4	C6	H5	74.463
C6	C3	C10	86.514	H7	C10	H8	58.688
H7	C10	H9	77.926	H8	C10	H9	60.365

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-1.027
2	C	1.721
3	C	1.556
4	C	0.334
5	H	-0.717
6	H	-0.717
7	H	-0.714
8	H	-0.277
9	H	-0.079
10	H	-0.079

	x	y	z	Total
	-0.169	0.912	0.000	0.927
CHELPG
AIM
ESP

	x	y	z
x	7.808	-0.608	0.000
y	-0.608	8.256	0.000
z	0.000	0.000	5.741

<r²>	80.613
(<r²>)^1/2	8.978

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)